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InSpectra - A platform for identifying emerging chemical threats.

Mathieu Feraud1, Jake W O'Brien2, Saer Samanipour3

  • 1Queensland Alliance for Environmental Health Sciences (QAEHS), The University of Queensland, Australia.

Journal of Hazardous Materials
|May 12, 2023
PubMed
Summary
This summary is machine-generated.

InSpectra is a new, open-source platform for automated non-target analysis (NTA) using high-resolution mass spectrometry (HRMS). It simplifies identifying emerging chemical threats from complex data, enhancing reproducibility and collaboration.

Keywords:
ArchivingChemicals of emerging concernHigh-resolution mass spectrometryNon-target analysisSuspect screening

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Area of Science:

  • Analytical Chemistry
  • Environmental Science
  • Toxicology

Background:

  • High-resolution mass spectrometry (HRMS) is vital for identifying biologically relevant chemicals.
  • Large, complex HRMS datasets and vendor-specific software hinder chemical identification.
  • Existing tools lack flexibility and interoperability for advanced data processing.

Purpose of the Study:

  • Introduce InSpectra, a vendor-independent platform for automated non-target analysis (NTA).
  • Enable systematic detection and prioritization of emerging chemical threats.
  • Facilitate reproducible and transparent HRMS data analysis and sharing.

Main Methods:

  • Developed InSpectra as a web-based, open-source, modular platform.
  • Integrated cloud computing for parallel processing and big data archiving.
  • Designed flexible workflows for NTA and suspect screening.

Main Results:

  • InSpectra provides automated, systematic detection of emerging chemical threats.
  • The platform supports vendor-independent HRMS data interpretation.
  • Facilitates community curation and sharing of HRMS data.

Conclusions:

  • InSpectra offers a robust, reproducible solution for identifying chemical threats.
  • The platform enhances NTA capabilities through automation and collaboration.
  • Promotes advancements in HRMS data analysis and chemical threat detection.